Modification of the existing maximum residue levels for valifenalate in various crops

. 2018 Jun 14;16(6):e05289. doi: 10.2903/j.efsa.2018.5289

Code/trivial name^a	IUPAC name/SMILES notation/InChiKey^b	Structural formula^c
Valifenalate	methyl (3RS)‐3‐(4‐chlorophenyl)‐N‐[N‐(isopropoxycarbonyl)‐L‐valyl]‐β‐alaninate Clc1ccc(cc1)C(NC(=O)[C@@H](NC(=O)OC(C)C)C(C)C)CC(=O)OC DBXFMOWZRXXBRN‐LWKPJOBUSA‐N
IR‐5839	(3RS)‐3‐(4‐chlorophenyl)‐N‐[N‐(isopropoxycarbonyl)‐L‐valyl]‐β‐alanine Clc1ccc(cc1)C(NC(=O)[C@@H](NC(=O)OC(C)C)C(C)C)CC(=O)O QRSGZUTWBYAKHI‐WMCAAGNKSA‐N
PCBA	4‐chlorobenzoic acid OC(=O)c1ccc(Cl)cc1 XRHGYUZYPHTUJZ‐UHFFFAOYSA‐N

Code/trivial name^a

IUPAC name/SMILES notation/InChiKey^b

Structural formula^c

Valifenalate

methyl (3RS)‐3‐(4‐chlorophenyl)‐N‐[N‐(isopropoxycarbonyl)‐L‐valyl]‐β‐alaninate

Clc1ccc(cc1)C(NC(=O)[C@@H](NC(=O)OC(C)C)C(C)C)CC(=O)OC

DBXFMOWZRXXBRN‐LWKPJOBUSA‐N

IR‐5839

(3RS)‐3‐(4‐chlorophenyl)‐N‐[N‐(isopropoxycarbonyl)‐L‐valyl]‐β‐alanine

Clc1ccc(cc1)C(NC(=O)[C@@H](NC(=O)OC(C)C)C(C)C)CC(=O)O

QRSGZUTWBYAKHI‐WMCAAGNKSA‐N

PCBA

4‐chlorobenzoic acid

OC(=O)c1ccc(Cl)cc1

XRHGYUZYPHTUJZ‐UHFFFAOYSA‐N

The metabolite name in bold is the name used in the conclusion.

ACD/Name 2017.2.1 ACD/Labs 2017 Release (File version N40E41, Build 96719, 06 September 2017).

ACD/ChemSketch 2017.2.1 ACD/Labs 2017 Release (File version C40H41, Build 99535, 14 February 2018).